MMsINC Database Search


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MMsINC code: MMs02008147

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)CCC1CCCCC1

InChI:

InChI=1/C21H24N4O/c26-20(11-10-16-6-2-1-3-7-16)23-18-9-4-8-17(14-18)19-15-25-13-5-12-22-21(25)24-19/h4-5,8-9,12-16H,1-3,6-7,10-11H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6397 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -6.85878	SlogP: 5.0357	Reactive groups: 0

Topological Properties
Globularity: 0.0309284	Sterimol/B1: 2.44107	Sterimol/B2: 3.65615	Sterimol/B3: 3.95186
Sterimol/B4: 10.2813	Sterimol/L: 18.7098

Surface and Volume Properties
Accessible surface: 645.929	Positive charged surface: 442.125	Negative charged surface: 203.804	Volume: 348.625
Hydrophobic surface: 514.72	Hydrophilic surface: 131.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.